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CAS 160313-49-5 4-Bromo-3-dibromomethyl-benzonitrile molecular structure lightbox
CAS RN: 160313-49-5

4-Bromo-3-dibromomethyl-benzonitrile

  • Product code: SSC-068312
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 5g
  • Available purity: ≥95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 160313-49-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥95% 0 Out of Stock Shanghai Inquiry

160313-49-5 / 4-bromo-3-(dibromomethyl)benzonitrile

Standard CAS: 160313-49-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
160313-49-5
Multi CAS
No
Molecular Formula
C8H4Br3N
Molecular Weight
353.840000
Exact Mass
352.787340
SMILES
C1=CC(=C(C=C1C#N)C(Br)Br)Br
InChI
InChI=1S/C8H4Br3N/c9-7-2-1-5(4-12)3-6(7)8(10)11/h1-3,8H
InChIKey
DDQLVABPXBLYOY-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.12
Rotatable bonds
1
H-bond acceptors
1
Molar refractivity
59.45
TPSA
23.79

LogP / Solubility

WLOGP
4.11
MLOGP
3.63
XLogP3
3.8
Consensus LogP
3.85
Log S (ESOL)
-4.93
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.43
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.49
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.96

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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